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Compound Detail

CHEMBL1523841

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O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cc4ccccc4o3)N3CCC[C@@]123
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1523841
Phase Preclinical
Structure Type MOL
InChI Key JEEXQVRJRBVNDW-LTMIRXACSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.38
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O2
MW 358.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.23

Activity Summary

EC50 8 meas. best 6.69
IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.72 6.45 188.7 3
BJ
CHEMBL614358
 EC50 6.69 6.17 205.0 4
Unchecked
CHEMBL612545
 EC50 6.62 6.3275 239.0 4
COUP transcription factor 2
CHEMBL1961790
 IC50 6.13 6.13 737.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 188.7 nM 6.72 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 205.0 nM 6.69 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 239.0 nM 6.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 266.0 nM 6.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
BJ EC50 = 318.0 nM 6.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 441.0 nM 6.36 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked EC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 535.0 nM 6.27 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
COUP transcription factor 2 IC50 = 737.11 nM 6.13 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
BJ EC50 = 1367.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1602.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
BJ EC50 = 2347.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine